Electric-field induced mutation of DNA: a theoretical investigation of the GC base pair

被引：49

作者：

Ceron-Carrasco, Jose P. ^{[1
]}

Jacquemin, Denis ^{[1
,2
]}

机构：

[1] Univ Nantes, CNRS, CEISAM, UMR 6230, F-44322 Nantes 3, France

[2] Inst Univ France, F-75005 Paris 5, France

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2013年 / 15卷 / 13期

基金：

欧洲研究理事会;

关键词：

DOUBLE-PROTON-TRANSFER; NUCLEIC-ACID BASES; GUANINE-CYTOSINE; ADENINE-THYMINE; DENSITY FUNCTIONALS; TRANSFER MECHANISM; AB-INITIO; HYDRATION; STATES; DFT;

D O I：

10.1039/c2cp44066k

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

It is known that intense external electric fields affect the proton transfer (PT) reactions in simple chemical systems, such as hydrated chlorhydric acid or formic acid dimer. Accordingly, electric fields might be used to modulate the PT reactions responsible for the spontaneous mutation mechanism in DNA. In this contribution, we investigate the effect of these fields on the tautomeric equilibria of the guanine-cytosine (GC) base pair in order to gain further insight into this hypothesis. This task is performed with both density functional theory (DFT) and second-order Moller-Plesset (MP2) approaches. Our results demonstrate that electric fields not only drastically alter the rate constants of PT but also tune the mechanism of the PT reactions in the GC base pair.

引用

页码：4548 / 4553

页数：6

共 46 条

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